4-(2-hydroxyethyl)cyclohexan-1-one

• ChemBase ID: 180487
• Molecular Formular: C8H14O2
• Molecular Mass: 142.19556
• Monoisotopic Mass: 142.09937969
• SMILES: C1(=O)CCC(CC1)CCO
• Canonical SMILES: OCCC1CCC(=O)CC1
• InChI: InChI=1S/C8H14O2/c9-6-5-7-1-3-8(10)4-2-7/h7,9H,1-6H2
• InChIKey: BCEXHABGXALHQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-hydroxyethyl)cyclohexan-1-one
• IUPAC Traditional name: 4-(2-hydroxyethyl)cyclohexan-1-one
• Synonyms: 4-(2-Hydroxy-ethyl)-cyclohexanone

Database IDs

• CAS Number: 32863-01-7
• PubChem SID: 164236397
• PubChem CID: 15700392

CALCULATED PROPERTIES

• Acid pKa: 17.08661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7831034
• LogD (pH = 7.4): 0.7831034
• Log P: 0.7831034
• Molar Refractivity: 39.3257 cm^3
• Polarizability: 15.433493 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true